propan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate

C14H17NO2 — CID 158079231

IUPACpropan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate
SMILESCc1ccc2c(c1)CN=C2CC(=O)OC(C)C
InChIInChI=1S/C14H17NO2/c1-9(2)17-14(16)7-13-12-5-4-10(3)6-11(12)8-15-13/h4-6,9H,7-8H2,1-3H3
InChIKeyXRPPMBGNLGIRPG-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.64
Rot. Bonds3

About propan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate

propan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate (PubChem CID 158079231) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is propan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate
PubChem CID158079231
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Namepropan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate
SMILESCc1ccc2c(c1)CN=C2CC(=O)OC(C)C
InChIInChI=1S/C14H17NO2/c1-9(2)17-14(16)7-13-12-5-4-10(3)6-11(12)8-15-13/h4-6,9H,7-8H2,1-3H3
InChIKeyXRPPMBGNLGIRPG-UHFFFAOYSA-N
XLogP2.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate?
The IUPAC name of propan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate (CID 158079231) is propan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate?
The canonical SMILES for propan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate is Cc1ccc2c(c1)CN=C2CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate?
The InChIKey is XRPPMBGNLGIRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9(2)17-14(16)7-13-12-5-4-10(3)6-11(12)8-15-13/h4-6,9H,7-8H2,1-3H3.
What are the key properties of propan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate?
propan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate has a molecular weight of 231.29 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-methyl-3H-isoindol-1-yl)acetate is sourced from PubChem (CID 158079231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).